1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol

C16H17BrN2O5 — CID 160970428

IUPAC1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccccc1CCBr.O=[N+]([O-])c1ccccc1CCO
InChIInChI=1S/C8H8BrNO2.C8H9NO3/c9-6-5-7-3-1-2-4-8(7)10(11)12;10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5-6H2;1-4,10H,5-6H2
InChIKeySYEIHQQJDRYYRA-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.66
Rot. Bonds6

About 1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol

1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol (PubChem CID 160970428) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is 1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
PubChem CID160970428
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccccc1CCBr.O=[N+]([O-])c1ccccc1CCO
InChIInChI=1S/C8H8BrNO2.C8H9NO3/c9-6-5-7-3-1-2-4-8(7)10(11)12;10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5-6H2;1-4,10H,5-6H2
InChIKeySYEIHQQJDRYYRA-UHFFFAOYSA-N
XLogP3.66
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl)methanol
CID 11923
methanol;(2-nitrophenyl)methanol
CID 70046885
1-(bromomethyl)-2-nitrobenzene;2-[(2-nitrophenyl)methylamino]ethanol
CID 158478139
2-[4-(bromomethyl)-2-nitrophenyl]ethanol
CID 68828100
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
[3-(2-nitrophenyl)-2-oxopropyl]azanium
CID 143919677
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
2-hydroxy-N-(2-hydroxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine oxide
CID 23642561
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol?
The IUPAC name of 1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol (CID 160970428) is 1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol.
What is the SMILES notation for 1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol?
The canonical SMILES for 1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol is O=[N+]([O-])c1ccccc1CCBr.O=[N+]([O-])c1ccccc1CCO.
What is the InChIKey of 1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol?
The InChIKey is SYEIHQQJDRYYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2.C8H9NO3/c9-6-5-7-3-1-2-4-8(7)10(11)12;10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4H,5-6H2;1-4,10H,5-6H2.
What are the key properties of 1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol?
1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol has a molecular weight of 397.23 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol is sourced from PubChem (CID 160970428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).